Geometry & MOs

Info

ID:	75425
PubChem CID:	48423458
Reduced:	ClNO2C20H22 (1)
Stoich.:	ABC2D20E22 (1)
Weight, g/mol:	385.21139
ΔH_f, kcal/mol:	-39.94
Dipole, Da:	2.39
IP(EA), eV:	-9.51(-0.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl N-[1-oxo-3-phenyl-1-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethylamino]propan-2-yl]carbamate

Drug info:

PubChemData

Smile

CC(C(=O)NC(C1=CC=CC=C1)C2=CC=C(C=C2)Cl)OCC3CC3

DOS

IR

Vibrations